(2S)-4-(3-fluorophenyl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 202532
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(F)ccc1)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1cccc(c1)F
• InChI: InChI=1S/C21H18FN3O3/c1-21-18-15(16-11-14(28-2)6-7-17(16)23-18)8-9-24(21)20(27)25(19(21)26)13-5-3-4-12(22)10-13/h3-7,10-11,23H,8-9H2,1-2H3/t21-/m0/s1
• InChIKey: HNJCUAFYXUKCGJ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(3-fluorophenyl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC传统名: (2S)-4-(3-fluorophenyl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

登记号

• PubChem SID: 164258442
• PubChem CID: 6570566

理论计算性质

• Acid pKa: 15.332802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0679677
• LogD (pH = 7.4): 3.0679677
• Log P: 3.0679677
• 摩尔折射率: 100.6415 cm^3
• 极化性: 39.287987 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds